70138678
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
17
17
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
4
5
5
6
6
6
7
7
8
8
8
9
9
10
10
10
10
11
11
11
12
12
12
13
13
14
14
15
15
16
16
17
18
18
19
20
20
21
23
24
24
25
25
25
26
26
27
28
29
29
30
31
31
31
27
57
15
16
17
25
28
31
13
14
43
19
23
22
24
46
22
23
11
12
15
32
14
35
36
13
33
34
37
38
39
40
41
42
17
18
21
19
44
20
21
22
45
47
26
27
48
49
50
28
51
29
30
30
52
53
54
55
56
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
2
1
1
1
1
2
1
1
1
2
1
1
1
2
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
6.666
5.2732
3.2087
3.2087
10.153
0.6106
6.7007
6.6891
7.6067
2.3426
2.3426
1.4766
0.6106
1.4766
3.2087
4.0747
4.0747
4.9407
5.8067
5.8067
4.9407
6.7007
7.6067
7.5493
3.2087
8.421
7.5377
9.2812
8.3979
9.2697
11.0132
2.3426
1.0781
1.8751
2.9532
2.5547
0
0.3985
1.8751
1.0781
3.8192
3.4207
0.0736
4.9407
4.9407
6.1486
8.1425
2.5887
3.2087
3.8287
8.4282
8.3908
9.803
10.697
11.5465
11.3294
6.2732
0.64
11.162
5.6744
3.6744
2.5998
8.1744
5.7091
2.6398
4.1536
7.1744
8.1744
6.6744
7.1744
8.6744
6.6744
5.1744
4.1744
5.6744
5.1744
4.1744
3.6744
3.6398
5.1953
2.1299
2.6745
2.6198
1.1299
2.1098
0.62
1.1099
2.0898
6.5544
6.1995
6.1995
8.0668
8.7571
7.2821
6.5918
9.1494
9.1494
6.5668
7.2571
8.4844
6.2944
3.0544
2.3361
5.5073
2.6745
2.0544
2.6745
3.2398
0
0.7937
1.5565
1.7736
2.6231
11.162
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
7
9
9
16
16
17
18
19
20
20
24
24
26
27
28
29
19
23
22
23
17
18
21
19
20
21
22
26
27
28
29
30
30
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
525
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0000600000000000000000000000000000000003C7881000000000000B1F400001E02100000000D0EE19E2637F6F6C81400A003266364008288293127A009D8A03EEE988D2EE2C5FBDBC63C2AEED01BCAE827B0D0130E206001020002401040C0020400048020000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-chloro-5-methoxy-phenyl)-6-methoxy-7-(4-piperidylmethoxy)quinazolin-4-amine;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-(4-piperidinylmethoxy)-4-quinazolinamine;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-chloro-5-methoxyphenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(2-chloranyl-5-methoxy-phenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2-chloro-5-methoxy-phenyl)-[6-methoxy-7-(4-piperidylmethoxy)quinazolin-4-yl]amine;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H25ClN4O3.ClH/c1-28-15-3-4-17(23)19(9-15)27-22-16-10-20(29-2)21(11-18(16)25-13-26-22)30-12-14-5-7-24-8-6-14;/h3-4,9-11,13-14,24H,5-8,12H2,1-2H3,(H,25,26,27);1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
AGKISMWSBVBCCA-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
464.138196
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H26Cl2N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
465.37284
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCNCC4.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC(=C(C=C1)Cl)NC2=NC=NC3=CC(=C(C=C32)OC)OCC4CCNCC4.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
77.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
464.138196
31
0
0
0
0
0
0
0
2
3